一个可翻译的红外化学测量模型,用于快速预测技术金的结构和材料特性
Luke A Riddell1, Peter de Peinder2,3, Jean-Pierre B Lindner4
1Utrecht University, Organic Chemistry and Catalysis, Institute for Sustainable and Circular Chemistry, Faculty of Science, Utrecht, the Netherlands.
Nature protocols
|March 13, 2025
概括
作为工业副产品的技术素的特征是耗时的. 减弱总反射率里埃变换红外光谱 (ATR-FTIR) 与部分最小平方回归相结合,提供了一种快速预测素特性的方法,减少了分析负担.
科学领域:
- 生物质价值化 生物质价值化
- 工业副产品的表征 工业副产品的表征
- 频谱学分析的分析.
背景情况:
- 技术素是生物质加工产生的丰富的芳香工业副产品.
- 由于所需的复杂和耗时的表征,利格宁的多样化应用受到阻碍.
- 目前的方法涉及多种湿化学,光谱和热分析.
研究的目的:
- 开发一种快速,高效的技术素表征方法.
- 为了将光谱数据与关键的素属性相关联.
- 为了克服生物提炼中广泛样本分析的瓶.
主要方法:
- 使用减弱总反射率里埃变换红外光谱 (ATR-FTIR) 进行最小的样本准备.
- 应用部分最小平方 (PLS) 回归来将光谱数据与测量的素特性相关联.
- 实施校准转移步骤以减轻仪器依赖.
主要成果:
- 建立了对素属性的定量预测模型,如分子量,基含量,单位间结合的丰度和玻璃过渡温度.
- 证明了从单个ATR-FTIR频谱中确定多种素特性的能力.
- 每个样本的样本分析时间大约为5分钟.
结论:
- 与PLS回归相结合的ATR-FTIR光谱学提供了一种快速有效的技术素表征方法.
- 这种方法大大减少了分析负担和时间投资.
- 开发的方法促进了素的价值化,并促进了生物精炼操作.
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